CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-593.728511
Energy at 298.15K	-593.741151
Nuclear repulsion energy	312.588421

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	3034	14.00
2	A	3084	3021	14.31
3	A	3061	2999	50.56
4	A	3014	2953	2.42
5	A	3002	2941	19.49
6	A	2992	2932	21.26
7	A	2978	2918	26.00
8	A	1486	1456	12.21
9	A	1484	1454	12.45
10	A	1478	1448	25.78
11	A	1463	1433	1.16
12	A	1401	1373	25.77
13	A	1399	1371	4.76
14	A	1264	1238	18.17
15	A	1260	1234	12.80
16	A	1180	1156	8.01
17	A	1102	1080	20.87
18	A	1059	1037	18.23
19	A	1014	993	10.39
20	A	921	902	1.76
21	A	663	649	1.33
22	A	595	583	2.90
23	A	457	448	3.24
24	A	364	357	0.47
25	A	289	283	1.96
26	A	259	254	0.45
27	A	159	156	0.34
28	A	3094	3032	4.02
29	A	3093	3030	25.81
30	A	3058	2996	4.94
31	A	3054	2992	0.01
32	A	2976	2915	13.90
33	A	1472	1442	10.43
34	A	1466	1436	7.37
35	A	1459	1429	0.74
36	A	1384	1356	31.16
37	A	1319	1292	0.71
38	A	1242	1217	0.69
39	A	1162	1138	1.50
40	A	1025	1004	0.00
41	A	958	939	0.05
42	A	929	910	3.54
43	A	799	783	9.46
44	A	315	308	2.11
45	A	249	244	0.00
46	A	237	232	0.06
47	A	74	72	2.01
48	A	23	22	0.54

Unscaled Zero Point Vibrational Energy (zpe) 34956.0 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 34246.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-31G

A	B	C
0.15190	0.05182	0.05124

See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.720	0.679	0.000
C2	1.453	-0.141	0.000
C3	-1.440	-1.040	1.258
C4	-1.440	-1.040	-1.258
S5	-0.006	1.031	0.000
C6	-1.440	-0.203	0.000
H7	3.609	0.023	0.000
H8	-2.313	0.478	0.000
H9	-1.441	-0.411	2.163
H10	-1.441	-0.411	-2.163
H11	2.774	1.327	0.892
H12	2.774	1.327	-0.892
H13	1.391	-0.783	-0.897
H14	1.391	-0.783	0.897
H15	-2.331	-1.697	1.283
H16	-2.331	-1.697	-1.283
H17	-0.550	-1.696	1.295
H18	-0.550	-1.696	-1.295

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5095	4.6743	4.6743	2.7492	4.2531	1.1042	5.0371	4.8152	4.8152	1.1038	1.1038	2.1698	2.1698	5.7274	5.7274	4.2442	4.2442
C2	1.5095		3.2805	3.2805	1.8716	2.8940	2.1620	3.8163	3.6233	3.6233	2.1674	2.1674	1.1047	1.1047	4.2874	4.2874	2.8474	2.8474
C3	4.6743	3.2805		2.5159	2.8160	1.5113	5.3109	2.1563	1.1024	3.4783	4.8481	5.2906	3.5676	2.8660	1.1065	2.7716	1.1065	2.7826
C4	4.6743	3.2805	2.5159		2.8160	1.5113	5.3109	2.1563	3.4783	1.1024	5.2906	4.8481	2.8660	3.5676	2.7716	1.1065	2.7826	1.1065
S5	2.7492	1.8716	2.8160	2.8160		1.8918	3.7528	2.3720	2.9694	2.9694	2.9350	2.9350	2.4592	2.4592	3.8068	3.8068	3.0677	3.0677
C6	4.2531	2.8940	1.5113	1.5113	1.8918		5.0541	1.1066	2.1729	2.1729	4.5716	4.5716	3.0264	3.0264	2.1615	2.1615	2.1683	2.1683
H7	1.1042	2.1620	5.3109	5.3109	3.7528	5.0541		5.9389	5.5109	5.5109	1.7868	1.7868	2.5242	2.5242	6.3150	6.3150	4.6827	4.6827
H8	5.0371	3.8163	2.1563	2.1563	2.3720	1.1066	5.9389		2.4956	2.4956	5.2340	5.2340	4.0143	4.0143	2.5255	2.5255	3.0844	3.0844
H9	4.8152	3.6233	1.1024	3.4783	2.9694	2.1729	5.5109	2.4956		4.3259	4.7340	5.4886	4.1863	3.1248	1.7939	3.7843	1.7885	3.7957
H10	4.8152	3.6233	3.4783	1.1024	2.9694	2.1729	5.5109	2.4956	4.3259		5.4886	4.7340	3.1248	4.1863	3.7843	1.7939	3.7957	1.7885
H11	1.1038	2.1674	4.8481	5.2906	2.9350	4.5716	1.7868	5.2340	4.7340	5.4886		1.7832	3.0928	2.5232	5.9464	6.3196	4.5117	4.9975
H12	1.1038	2.1674	5.2906	4.8481	2.9350	4.5716	1.7868	5.2340	5.4886	4.7340	1.7832		2.5232	3.0928	6.3196	5.9464	4.9975	4.5117
H13	2.1698	1.1047	3.5676	2.8660	2.4592	3.0264	2.5242	4.0143	4.1863	3.1248	3.0928	2.5232		1.7940	4.4091	3.8518	3.0674	2.1819
H14	2.1698	1.1047	2.8660	3.5676	2.4592	3.0264	2.5242	4.0143	3.1248	4.1863	2.5232	3.0928	1.7940		3.8518	4.4091	2.1819	3.0674
H15	5.7274	4.2874	1.1065	2.7716	3.8068	2.1615	6.3150	2.5255	1.7939	3.7843	5.9464	6.3196	4.4091	3.8518		2.5666	1.7807	3.1338
H16	5.7274	4.2874	2.7716	1.1065	3.8068	2.1615	6.3150	2.5255	3.7843	1.7939	6.3196	5.9464	3.8518	4.4091	2.5666		3.1338	1.7807
H17	4.2442	2.8474	1.1065	2.7826	3.0677	2.1683	4.6827	3.0844	1.7885	3.7957	4.5117	4.9975	3.0674	2.1819	1.7807	3.1338		2.5910
H18	4.2442	2.8474	2.7826	1.1065	3.0677	2.1683	4.6827	3.0844	3.7957	1.7885	4.9975	4.5117	2.1819	3.0674	3.1338	1.7807	2.5910

picture of Propane, 2-(ethylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S5	108.323	C1	C2	H13	111.254
C1	C2	H14	111.254	C2	C1	H7	110.660
C2	C1	H11	111.114	C2	C1	H12	111.114
C2	S5	C6	100.523	C3	C6	C4	112.680
C3	C6	S5	111.187	C3	C6	H8	109.940
C4	C6	S5	111.187	C4	C6	H8	109.940
S5	C2	H13	108.682	S5	C2	H14	108.682
S5	C6	H8	101.331	C6	C3	H9	111.523
C6	C3	H15	110.363	C6	C3	H17	110.903
C6	C4	H10	111.523	C6	C4	H16	110.363
C6	C4	H18	110.903	H7	C1	H11	108.036
H7	C1	H12	108.036	H9	C3	H15	108.615
H9	C3	H17	108.136	H10	C4	H16	108.615
H10	C4	H18	108.136	H11	C1	H12	107.747
H13	C2	H14	108.579	H15	C3	H17	107.157
H16	C4	H18	107.157

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.505
2	C	-0.538
3	C	-0.480
4	C	-0.480
5	S	0.198
6	C	-0.380
7	H	0.174
8	H	0.203
9	H	0.187
10	H	0.187
11	H	0.189
12	H	0.189
13	H	0.194
14	H	0.194
15	H	0.169
16	H	0.169
17	H	0.165
18	H	0.165

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.025	-2.004	0.000	2.004
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.285	0.373	0.000
y	0.373	-49.621	0.000
z	0.000	0.000	-47.877

Traceless
	x	y	z
x	6.464	0.373	0.000
y	0.373	-4.540	0.000
z	0.000	0.000	-1.925

Polar
3z²-r²	-3.849
x²-y²	7.336
xy	0.373
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.962	1.113	0.000
y	1.113	10.169	0.000
z	0.000	0.000	9.115

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)

using model chemistry: LSDA/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C5H12S (Propane, 2-(ethylthio)-)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)